element(s): ['Mg', 'O'] AFLOW prototype label: AB_mC48_8_12a_12a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'z9', 'x10', 'z10', 'x11', 'z11', 'x12', 'z12', 'x13', 'z13', 'x14', 'z14', 'x15', 'z15', 'x16', 'z16', 'x17', 'z17', 'x18', 'z18', 'x19', 'z19', 'x20', 'z20', 'x21', 'z21', 'x22', 'z22', 'x23', 'z23', 'x24', 'z24'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['25.5522', '0.13591393', '0.29653807', '85.6164', '0.68673331', '0.073204129', '0.96805716', '0.15520892', '0.56745479', '0.055611253', '0.14133548', '0.34927554', '0.43655865', '0.44411765', '0.25654234', '0.35836699', '0.42189095', '0.82011099', '0.12764486', '0.75157787', '0.0117184', '0.7397054', '0.55117795', '0.44269807', '0.71412678', '0.62728515', '0.85157666', '0.53682676', '0.4883843', '0.63335729', '0.19102734', '0.54147162', '0.062883864', '0.92951187', '0.37104532', '0.6403909', '0.078609443', '0.542262', '0.21150996', '0.16065007', '0.66172143', '0.83502301', '0.94346668', '0.91700295', '0.9133776', '0.35476684', '0.61867867', '0.24373342', '0.77962004', '0.45679106', '0.50304803', '0.23359023'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.31326669 0. 0.92679587] [0.03194284 0. 0.84479108] [0.43254521 0. 0.94438875] [0.85866452 0. 0.65072446] [0.56344135 0. 0.55588235] [0.74345766 0. 0.64163301] [0.57810905 0. 0.17988901] [0.87235514 0. 0.24842213] [0.9882816 0. 0.2602946 ] [0.44882205 0. 0.55730193] [0.28587322 0. 0.37271485] [0.14842334 0. 0.46317324] [0.5116157 0. 0.36664271] [0.80897266 0. 0.45852838] [0.93711614 0. 0.07048813] [0.62895468 0. 0.3596091 ] [0.92139056 0. 0.457738 ] [0.78849004 0. 0.83934993] [0.33827857 0. 0.16497699] [0.05653332 0. 0.08299705] [0.0866224 0. 0.64523316] [0.38132133 0. 0.75626658] [0.22037996 0. 0.54320894] [0.49695197 0. 0.76640977]] spacegroup = 8 cell = [[25.5522, 0, 0], [0, 3.4729, 0], [0.5791529360389, 0, 7.5550341969231]] ========================================= Step Time Energy fmax BFGS: 0 13:27:09 -86.663179 2.297588 BFGS: 1 13:27:10 -87.397553 1.371871 BFGS: 2 13:27:10 -88.170692 1.202984 BFGS: 3 13:27:12 -88.734567 1.109470 BFGS: 4 13:27:13 -89.174332 1.056179 BFGS: 5 13:27:14 -89.573903 1.279345 BFGS: 6 13:27:16 -89.974736 1.155886 BFGS: 7 13:27:17 -90.312963 0.866200 BFGS: 8 13:27:18 -90.487074 0.770388 BFGS: 9 13:27:18 -90.767181 0.914395 BFGS: 10 13:27:18 -90.890844 0.757343 BFGS: 11 13:27:19 -91.026501 0.800777 BFGS: 12 13:27:19 -91.160879 0.881983 BFGS: 13 13:27:20 -91.300368 0.978954 BFGS: 14 13:27:20 -91.444741 1.069924 BFGS: 15 13:27:21 -91.591614 1.144430 BFGS: 16 13:27:21 -91.738958 1.202144 BFGS: 17 13:27:22 -91.884136 1.236609 BFGS: 18 13:27:22 -92.028611 1.231499 BFGS: 19 13:27:23 -92.182802 1.223718 BFGS: 20 13:27:23 -92.428200 1.626688 BFGS: 21 13:27:24 -92.705023 0.962373 BFGS: 22 13:27:24 -92.899995 0.710528 BFGS: 23 13:27:25 -93.051054 0.554723 BFGS: 24 13:27:25 -93.251841 0.812543 BFGS: 25 13:27:25 -93.445269 1.031636 BFGS: 26 13:27:26 -93.621317 1.131436 BFGS: 27 13:27:26 -93.796739 1.178610 BFGS: 28 13:27:26 -93.976549 1.213710 BFGS: 29 13:27:26 -94.161856 1.244973 BFGS: 30 13:27:26 -94.378524 1.273413 BFGS: 31 13:27:27 -94.645257 1.292404 BFGS: 32 13:27:27 -94.984069 1.297367 BFGS: 33 13:27:28 -95.402862 1.302985 BFGS: 34 13:27:28 -95.915278 1.304980 BFGS: 35 13:27:28 -96.524480 1.366967 BFGS: 36 13:27:29 -97.190498 1.518413 BFGS: 37 13:27:29 -97.908429 1.676133 BFGS: 38 13:27:29 -98.676899 1.841668 BFGS: 39 13:27:30 -99.474705 2.009363 BFGS: 40 13:27:30 -100.279785 2.174209 BFGS: 41 13:27:30 -101.085463 2.334723 BFGS: 42 13:27:30 -101.887278 2.489829 BFGS: 43 13:27:30 -102.683950 2.641123 BFGS: 44 13:27:31 -103.474764 2.782929 BFGS: 45 13:27:31 -104.259445 2.922786 BFGS: 46 13:27:31 -105.036883 3.058851 BFGS: 47 13:27:31 -105.802945 3.190960 BFGS: 48 13:27:32 -106.557315 3.318851 BFGS: 49 13:27:32 -107.293755 3.441999 BFGS: 50 13:27:32 -108.011447 3.560925 BFGS: 51 13:27:33 -108.708627 3.676296 BFGS: 52 13:27:33 -109.388560 3.786519 BFGS: 53 13:27:33 -110.040749 3.889867 BFGS: 54 13:27:34 -110.671713 3.989237 BFGS: 55 13:27:34 -111.279872 4.083822 BFGS: 56 13:27:34 -111.869342 4.174668 BFGS: 57 13:27:35 -112.441384 4.262163 BFGS: 58 13:27:35 -112.999960 4.347018 BFGS: 59 13:27:36 -113.543643 4.428503 BFGS: 60 13:27:36 -114.076790 4.508906 BFGS: 61 13:27:36 -114.598981 4.586587 BFGS: 62 13:27:36 -115.113615 4.663386 BFGS: 63 13:27:36 -115.620870 4.738549 BFGS: 64 13:27:37 -116.123279 4.813082 BFGS: 65 13:27:37 -116.620909 4.886618 BFGS: 66 13:27:37 -117.115015 4.959988 BFGS: 67 13:27:37 -117.605572 5.032221 BFGS: 68 13:27:37 -118.092998 5.103768 BFGS: 69 13:27:37 -118.576910 5.174715 BFGS: 70 13:27:37 -119.058109 5.245134 BFGS: 71 13:27:37 -119.534535 5.313648 BFGS: 72 13:27:37 -120.007991 5.383237 BFGS: 73 13:27:37 -120.475938 5.450041 BFGS: 74 13:27:37 -120.941384 5.516077 BFGS: 75 13:27:37 -121.401789 5.580130 BFGS: 76 13:27:37 -121.858893 5.643418 BFGS: 77 13:27:37 -122.312244 5.705199 BFGS: 78 13:27:38 -122.763303 5.766308 BFGS: 79 13:27:38 -123.212289 5.826387 BFGS: 80 13:27:38 -123.659811 5.885876 BFGS: 81 13:27:38 -124.109566 5.945564 BFGS: 82 13:27:38 -124.555873 6.003462 BFGS: 83 13:27:38 -125.002515 6.061021 BFGS: 84 13:27:38 -125.449186 6.117954 BFGS: 85 13:27:38 -125.896363 6.174493 BFGS: 86 13:27:38 -126.343780 6.230579 BFGS: 87 13:27:38 -126.791696 6.286150 BFGS: 88 13:27:39 -127.239987 6.341194 BFGS: 89 13:27:39 -127.688763 6.395854 BFGS: 90 13:27:39 -128.138087 6.450005 BFGS: 91 13:27:40 -128.587922 6.503749 BFGS: 92 13:27:40 -129.038322 6.557102 BFGS: 93 13:27:40 -129.489318 6.610111 BFGS: 94 13:27:40 -129.940985 6.663247 BFGS: 95 13:27:40 -130.393381 6.715968 BFGS: 96 13:27:40 -130.846349 6.767758 BFGS: 97 13:27:40 -131.299713 6.820564 BFGS: 98 13:27:40 -131.754379 6.871960 BFGS: 99 13:27:40 -132.208753 6.922519 BFGS: 100 13:27:40 -132.664418 6.973147 BFGS: 101 13:27:40 -133.119884 7.022859 BFGS: 102 13:27:40 -133.576851 7.072858 BFGS: 103 13:27:41 -134.033341 7.122022 BFGS: 104 13:27:41 -134.491702 7.171438 BFGS: 105 13:27:41 -134.949121 7.220242 BFGS: 106 13:27:41 -135.409041 7.269149 BFGS: 107 13:27:41 -135.867104 7.316669 BFGS: 108 13:27:41 -136.328605 7.365422 BFGS: 109 13:27:41 -136.787420 7.413446 BFGS: 110 13:27:41 -137.253577 7.462131 BFGS: 111 13:27:42 -137.712964 7.509062 BFGS: 112 13:27:42 -138.182881 7.558165 BFGS: 113 13:27:42 -138.663783 7.609398 BFGS: 114 13:27:42 -139.229930 7.689951 BFGS: 115 13:27:42 -139.691798 7.734038 BFGS: 116 13:27:42 -140.154540 7.778393 BFGS: 117 13:27:42 -140.617201 7.822540 BFGS: 118 13:27:42 -141.082724 7.866795 BFGS: 119 13:27:43 -141.547131 7.910077 BFGS: 120 13:27:43 -142.011577 7.953110 BFGS: 121 13:27:43 -142.477184 7.995841 BFGS: 122 13:27:43 -142.942910 8.038339 BFGS: 123 13:27:44 -143.409900 8.080521 BFGS: 124 13:27:44 -143.877095 8.122495 BFGS: 125 13:27:44 -144.345573 8.164147 BFGS: 126 13:27:44 -144.814507 8.211133 BFGS: 127 13:27:44 -145.285350 8.255140 BFGS: 128 13:27:44 -145.756351 8.301659 BFGS: 129 13:27:44 -146.229361 8.342707 BFGS: 130 13:27:44 -146.701817 8.383189 BFGS: 131 13:27:44 -147.176162 8.423486 BFGS: 132 13:27:44 -147.650572 8.463430 BFGS: 133 13:27:44 -148.126690 8.502995 BFGS: 134 13:27:44 -148.602847 8.542286 BFGS: 135 13:27:45 -149.081581 8.581597 BFGS: 136 13:27:45 -149.559482 8.620683 BFGS: 137 13:27:45 -150.040447 8.659059 BFGS: 138 13:27:45 -150.520018 8.697233 BFGS: 139 13:27:45 -151.003307 8.735191 BFGS: 140 13:27:45 -151.484561 8.772787 BFGS: 141 13:27:45 -151.970542 8.809925 BFGS: 142 13:27:45 -152.453017 8.846917 BFGS: 143 13:27:45 -152.942723 8.883364 BFGS: 144 13:27:45 -153.424024 8.920167 BFGS: 145 13:27:45 -153.928661 8.955510 BFGS: 146 13:27:45 -154.432150 8.990558 BFGS: 147 13:27:45 -154.943684 9.025892 BFGS: 148 13:27:46 -155.487510 9.062503 BFGS: 149 13:27:46 -155.988514 9.100733 BFGS: 150 13:27:46 -156.487861 9.137671 BFGS: 151 13:27:46 -156.991588 9.177374 BFGS: 152 13:27:46 -157.493417 9.207274 BFGS: 153 13:27:46 -157.994922 9.238954 BFGS: 154 13:27:46 -158.506383 9.268536 BFGS: 155 13:27:46 -159.011605 9.302809 BFGS: 156 13:27:46 -159.517737 9.337110 BFGS: 157 13:27:46 -160.035845 9.377354 BFGS: 158 13:27:46 -160.550884 9.407505 BFGS: 159 13:27:47 -161.065531 9.437311 BFGS: 160 13:27:47 -161.580734 9.466828 BFGS: 161 13:27:47 -162.096796 9.495971 BFGS: 162 13:27:47 -162.613758 9.524056 BFGS: 163 13:27:47 -163.131126 9.551159 BFGS: 164 13:27:47 -163.646004 9.577252 BFGS: 165 13:27:47 -164.174638 9.602813 BFGS: 166 13:27:47 -164.696534 9.628103 BFGS: 167 13:27:48 -165.206164 9.650721 BFGS: 168 13:27:48 -165.714301 9.672424 BFGS: 169 13:27:48 -166.214770 9.693105 BFGS: 170 13:27:48 -166.710920 9.712480 BFGS: 171 13:27:49 -167.202925 9.731118 BFGS: 172 13:27:49 -167.691636 9.748966 BFGS: 173 13:27:49 -168.177512 9.765774 BFGS: 174 13:27:49 -168.661149 9.781623 BFGS: 175 13:27:49 -169.142994 9.796621 BFGS: 176 13:27:50 -169.623362 9.810760 BFGS: 177 13:27:50 -170.102761 9.825977 BFGS: 178 13:27:50 -170.581304 9.838385 BFGS: 179 13:27:50 -171.059203 9.850251 BFGS: 180 13:27:50 -171.536798 9.861129 BFGS: 181 13:27:50 -172.014197 9.871040 BFGS: 182 13:27:50 -172.491664 9.880084 BFGS: 183 13:27:50 -172.969288 9.889431 BFGS: 184 13:27:51 -173.447371 9.896947 BFGS: 185 13:27:51 -173.925390 9.903314 BFGS: 186 13:27:51 -174.403880 9.908936 BFGS: 187 13:27:51 -174.882780 9.913631 BFGS: 188 13:27:51 -175.362132 9.917440 BFGS: 189 13:27:51 -175.842022 9.920425 BFGS: 190 13:27:51 -176.322409 9.922499 BFGS: 191 13:27:51 -176.803297 9.923953 BFGS: 192 13:27:51 -177.284708 9.923997 BFGS: 193 13:27:52 -177.766816 9.923305 BFGS: 194 13:27:52 -178.249404 9.922282 BFGS: 195 13:27:52 -178.732906 9.919263 BFGS: 196 13:27:52 -179.216697 9.915318 BFGS: 197 13:27:52 -179.701288 9.910459 BFGS: 198 13:27:52 -180.186409 9.905888 BFGS: 199 13:27:53 -180.672095 9.898268 BFGS: 200 13:27:53 -181.158322 9.890516 BFGS: 201 13:27:53 -181.645228 9.881862 BFGS: 202 13:27:54 -182.132599 9.871464 BFGS: 203 13:27:54 -182.620655 9.859899 BFGS: 204 13:27:54 -183.109350 9.847292 BFGS: 205 13:27:54 -183.598607 9.834169 BFGS: 206 13:27:54 -184.088108 9.818969 BFGS: 207 13:27:54 -184.578619 9.802424 BFGS: 208 13:27:54 -185.069638 9.786103 BFGS: 209 13:27:54 -185.561604 9.766875 BFGS: 210 13:27:54 -186.053823 9.746012 BFGS: 211 13:27:54 -186.546530 9.723757 BFGS: 212 13:27:54 -187.039845 9.699679 BFGS: 213 13:27:54 -187.533546 9.674214 BFGS: 214 13:27:54 -188.027772 9.646970 BFGS: 215 13:27:55 -188.522256 9.618180 BFGS: 216 13:27:55 -189.017105 9.588129 BFGS: 217 13:27:55 -189.512074 9.556100 BFGS: 218 13:27:55 -190.007169 9.522504 BFGS: 219 13:27:55 -190.502219 9.487571 BFGS: 220 13:27:55 -190.997127 9.450600 BFGS: 221 13:27:55 -191.491668 9.412179 BFGS: 222 13:27:55 -191.985754 9.371829 BFGS: 223 13:27:55 -192.479217 9.331164 BFGS: 224 13:27:55 -192.971688 9.288296 BFGS: 225 13:27:55 -193.463806 9.242718 BFGS: 226 13:27:55 -193.954174 9.195396 BFGS: 227 13:27:55 -194.443462 9.146306 BFGS: 228 13:27:55 -194.931118 9.095462 BFGS: 229 13:27:55 -195.417230 9.042793 BFGS: 230 13:27:56 -195.901480 8.988331 BFGS: 231 13:27:56 -196.383863 8.932115 BFGS: 232 13:27:56 -196.864151 8.874242 BFGS: 233 13:27:56 -197.342312 8.814617 BFGS: 234 13:27:56 -197.818199 8.753211 BFGS: 235 13:27:56 -198.291735 8.690037 BFGS: 236 13:27:56 -198.762845 8.626224 BFGS: 237 13:27:56 -199.231220 8.560738 BFGS: 238 13:27:56 -199.697599 8.492900 BFGS: 239 13:27:56 -200.161264 8.423113 BFGS: 240 13:27:56 -200.622193 8.351844 BFGS: 241 13:27:57 -201.080308 8.278940 BFGS: 242 13:27:57 -201.535613 8.204994 BFGS: 243 13:27:57 -201.988073 8.130248 BFGS: 244 13:27:57 -202.438221 8.053440 BFGS: 245 13:27:57 -202.885029 7.974871 BFGS: 246 13:27:57 -203.328962 7.895275 BFGS: 247 13:27:57 -203.770008 7.815507 BFGS: 248 13:27:57 -204.208078 7.734088 BFGS: 249 13:27:57 -204.643375 7.651986 BFGS: 250 13:27:57 -205.075837 7.568706 BFGS: 251 13:27:57 -205.505634 7.484474 BFGS: 252 13:27:57 -205.932668 7.399325 BFGS: 253 13:27:58 -206.357087 7.313575 BFGS: 254 13:27:58 -206.778870 7.227357 BFGS: 255 13:27:58 -207.198315 7.143155 BFGS: 256 13:27:58 -207.615387 7.056116 BFGS: 257 13:27:58 -208.030390 6.969402 BFGS: 258 13:27:59 -208.443141 6.884506 BFGS: 259 13:27:59 -208.854566 6.798335 BFGS: 260 13:27:59 -209.263823 6.711310 BFGS: 261 13:27:59 -209.672159 6.626641 BFGS: 262 13:27:59 -210.078956 6.540331 BFGS: 263 13:27:59 -210.485503 6.456201 BFGS: 264 13:27:59 -210.890768 6.370779 BFGS: 265 13:27:59 -211.296312 6.286467 BFGS: 266 13:27:59 -211.701575 6.202916 BFGS: 267 13:27:59 -212.107584 6.120982 BFGS: 268 13:27:59 -212.514237 6.039503 BFGS: 269 13:27:59 -212.922148 5.959516 BFGS: 270 13:27:59 -213.330813 5.879847 BFGS: 271 13:27:59 -213.741179 5.801731 BFGS: 272 13:27:59 -214.153764 5.724003 BFGS: 273 13:27:59 -214.569752 5.647934 BFGS: 274 13:27:59 -214.989932 5.572532 BFGS: 275 13:27:59 -215.415773 5.498912 BFGS: 276 13:27:59 -215.849236 5.426922 BFGS: 277 13:27:59 -216.292797 5.358236 BFGS: 278 13:27:59 -216.746997 5.290068 BFGS: 279 13:27:59 -217.215935 5.227584 BFGS: 280 13:28:00 -217.702040 5.166972 BFGS: 281 13:28:00 -218.209928 5.113590 BFGS: 282 13:28:00 -218.742890 5.062945 BFGS: 283 13:28:00 -219.305793 5.023189 BFGS: 284 13:28:00 -219.899252 4.988967 BFGS: 285 13:28:00 -220.524159 4.965821 BFGS: 286 13:28:00 -221.172221 4.942468 BFGS: 287 13:28:00 -221.831790 4.917107 BFGS: 288 13:28:00 -222.437637 5.051874 BFGS: 289 13:28:00 -222.963279 5.143242 BFGS: 290 13:28:00 -223.458215 5.124052 BFGS: 291 13:28:00 -223.937071 5.027442 BFGS: 292 13:28:00 -224.427291 4.852827 BFGS: 293 13:28:00 -224.920719 4.632153 BFGS: 294 13:28:00 -225.446494 4.560763 BFGS: 295 13:28:00 -225.972985 4.488265 BFGS: 296 13:28:00 -226.535833 4.420372 BFGS: 297 13:28:00 -227.100701 4.347551 BFGS: 298 13:28:00 -227.629239 4.276918 BFGS: 299 13:28:00 -228.731139 4.492505 BFGS: 300 13:28:00 -229.631479 4.522455 BFGS: 301 13:28:00 -230.655237 4.574200 BFGS: 302 13:28:00 -231.990015 4.544247 BFGS: 303 13:28:00 -233.403124 5.124041 BFGS: 304 13:28:00 -234.999119 5.718732 BFGS: 305 13:28:01 -236.854513 6.271178 BFGS: 306 13:28:01 -238.893866 6.618636 BFGS: 307 13:28:01 -241.158935 6.610548 BFGS: 308 13:28:01 -243.297382 7.897013 BFGS: 309 13:28:01 -244.821954 8.673298 BFGS: 310 13:28:02 -246.594165 9.890119 BFGS: 311 13:28:02 -248.245504 11.076566 BFGS: 312 13:28:02 -250.168759 12.878919 BFGS: 313 13:28:02 -251.858518 14.514335 BFGS: 314 13:28:02 -253.417399 15.604180 BFGS: 315 13:28:02 -254.998785 15.421327 BFGS: 316 13:28:02 -257.051270 12.693696 BFGS: 317 13:28:03 -258.682346 10.858925 BFGS: 318 13:28:03 -260.173856 9.945338 BFGS: 319 13:28:03 -261.616106 9.155944 BFGS: 320 13:28:03 -263.001399 9.018884 BFGS: 321 13:28:03 -264.360797 8.811467 BFGS: 322 13:28:03 -265.652011 8.422371 BFGS: 323 13:28:03 -266.893449 7.894145 BFGS: 324 13:28:03 -268.061656 7.240523 BFGS: 325 13:28:03 -269.161095 6.501675 BFGS: 326 13:28:03 -270.198941 5.746688 BFGS: 327 13:28:03 -271.171759 4.972805 BFGS: 328 13:28:03 -272.106256 4.297059 BFGS: 329 13:28:04 -273.012991 3.842624 BFGS: 330 13:28:04 -273.928035 3.349899 BFGS: 331 13:28:04 -274.879961 3.521109 BFGS: 332 13:28:04 -275.830351 4.389076 BFGS: 333 13:28:04 -276.798664 5.366257 BFGS: 334 13:28:05 -277.638852 5.899464 BFGS: 335 13:28:05 -278.583933 6.860801 BFGS: 336 13:28:05 -279.566872 7.793549 BFGS: 337 13:28:05 -280.435634 9.142793 BFGS: 338 13:28:05 -281.463267 9.680471 BFGS: 339 13:28:05 -282.758992 11.127096 BFGS: 340 13:28:05 -284.066777 12.636231 BFGS: 341 13:28:05 -285.392248 14.179284 BFGS: 342 13:28:05 -286.715072 15.636190 BFGS: 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BFGS: 642 13:28:48 -381.751902 0.948803 BFGS: 643 13:28:48 -381.763330 0.950598 BFGS: 644 13:28:49 -381.776186 0.949781 BFGS: 645 13:28:49 -381.788862 0.954442 BFGS: 646 13:28:49 -381.802264 0.962723 BFGS: 647 13:28:49 -381.816404 0.955511 BFGS: 648 13:28:49 -381.831776 0.944526 BFGS: 649 13:28:49 -381.847393 0.919537 BFGS: 650 13:28:49 -381.865222 0.876018 BFGS: 651 13:28:49 -381.882303 0.816168 BFGS: 652 13:28:49 -381.903671 0.734993 BFGS: 653 13:28:50 -381.925884 0.910587 BFGS: 654 13:28:50 -381.952318 0.913615 BFGS: 655 13:28:50 -381.987077 0.933838 BFGS: 656 13:28:50 -382.026637 0.889883 BFGS: 657 13:28:50 -382.062312 0.746890 BFGS: 658 13:28:50 -382.086288 0.585092 BFGS: 659 13:28:50 -382.103147 0.509962 BFGS: 660 13:28:50 -382.116837 0.534701 BFGS: 661 13:28:50 -382.124349 0.451866 BFGS: 662 13:28:50 -382.130685 0.413401 BFGS: 663 13:28:50 -382.137756 0.372217 BFGS: 664 13:28:50 -382.144626 0.393997 BFGS: 665 13:28:50 -382.152192 0.431406 BFGS: 666 13:28:51 -382.161662 0.503206 BFGS: 667 13:28:51 -382.171681 0.541230 BFGS: 668 13:28:51 -382.179521 0.478767 BFGS: 669 13:28:51 -382.186080 0.333560 BFGS: 670 13:28:51 -382.191620 0.305146 BFGS: 671 13:28:51 -382.197584 0.259033 BFGS: 672 13:28:51 -382.202328 0.280029 BFGS: 673 13:28:51 -382.207045 0.345280 BFGS: 674 13:28:51 -382.212260 0.287555 BFGS: 675 13:28:51 -382.215565 0.186041 BFGS: 676 13:28:51 -382.218328 0.180610 BFGS: 677 13:28:51 -382.219767 0.169367 BFGS: 678 13:28:52 -382.221496 0.159578 BFGS: 679 13:28:52 -382.223125 0.165478 BFGS: 680 13:28:52 -382.225201 0.193242 BFGS: 681 13:28:52 -382.227225 0.211001 BFGS: 682 13:28:52 -382.229106 0.203697 BFGS: 683 13:28:52 -382.230761 0.194880 BFGS: 684 13:28:52 -382.232161 0.162755 BFGS: 685 13:28:52 -382.233574 0.193090 BFGS: 686 13:28:52 -382.235062 0.211453 BFGS: 687 13:28:52 -382.236680 0.193206 BFGS: 688 13:28:52 -382.238178 0.146506 BFGS: 689 13:28:52 -382.239460 0.158885 BFGS: 690 13:28:53 -382.240663 0.199286 BFGS: 691 13:28:53 -382.241869 0.224869 BFGS: 692 13:28:53 -382.243118 0.187421 BFGS: 693 13:28:53 -382.244277 0.167707 BFGS: 694 13:28:53 -382.245339 0.160533 BFGS: 695 13:28:53 -382.246433 0.154522 BFGS: 696 13:28:53 -382.247677 0.165140 BFGS: 697 13:28:53 -382.248909 0.174588 BFGS: 698 13:28:53 -382.249907 0.176408 BFGS: 699 13:28:53 -382.250695 0.171919 BFGS: 700 13:28:54 -382.251402 0.164690 BFGS: 701 13:28:54 -382.252083 0.155580 BFGS: 702 13:28:54 -382.252697 0.148656 BFGS: 703 13:28:54 -382.253207 0.141189 BFGS: 704 13:28:54 -382.253716 0.134692 BFGS: 705 13:28:54 -382.254138 0.132148 BFGS: 706 13:28:54 -382.255448 0.109757 BFGS: 707 13:28:54 -382.256068 0.090304 BFGS: 708 13:28:54 -382.256855 0.087850 BFGS: 709 13:28:55 -382.257314 0.084016 BFGS: 710 13:28:55 -382.257682 0.091678 BFGS: 711 13:28:55 -382.257796 0.094270 BFGS: 712 13:28:55 -382.257911 0.093531 BFGS: 713 13:28:55 -382.257952 0.090490 BFGS: 714 13:28:55 -382.257986 0.090482 BFGS: 715 13:28:55 -382.257997 0.090039 BFGS: 716 13:28:55 -382.258006 0.092395 BFGS: 717 13:28:55 -382.258007 0.092908 BFGS: 718 13:28:55 -382.258008 0.092400 BFGS: 719 13:28:55 -382.258008 0.092193 BFGS: 720 13:28:55 -382.258008 0.090212 BFGS: 721 13:28:56 -382.258008 0.090374 BFGS: 722 13:28:56 -382.258008 0.090199 BFGS: 723 13:28:56 -382.258008 0.090174 BFGS: 724 13:28:56 -382.258009 0.089998 BFGS: 725 13:28:57 -382.258010 0.089799 BFGS: 726 13:28:57 -382.258011 0.089392 BFGS: 727 13:28:57 -382.258016 0.088773 BFGS: 728 13:28:57 -382.258028 0.087712 BFGS: 729 13:28:57 -382.258059 0.086126 BFGS: 730 13:28:57 -382.258137 0.084142 BFGS: 731 13:28:57 -382.258332 0.083393 BFGS: 732 13:28:57 -382.258794 0.099832 BFGS: 733 13:28:58 -382.259801 0.136982 BFGS: 734 13:28:58 -382.261578 0.159806 BFGS: 735 13:28:58 -382.263707 0.146514 BFGS: 736 13:28:58 -382.265138 0.113834 BFGS: 737 13:28:58 -382.265688 0.067000 BFGS: 738 13:28:58 -382.265826 0.069260 BFGS: 739 13:28:58 -382.265870 0.067057 BFGS: 740 13:28:58 -382.265901 0.065374 BFGS: 741 13:28:59 -382.265915 0.065731 BFGS: 742 13:28:59 -382.265927 0.067291 BFGS: 743 13:28:59 -382.265931 0.068238 BFGS: 744 13:28:59 -382.265935 0.069981 BFGS: 745 13:29:00 -382.265935 0.070080 BFGS: 746 13:29:00 -382.265936 0.070065 BFGS: 747 13:29:00 -382.265936 0.070068 BFGS: 748 13:29:00 -382.265936 0.070103 BFGS: 749 13:29:00 -382.265936 0.070120 BFGS: 750 13:29:00 -382.265936 0.070132 BFGS: 751 13:29:01 -382.265936 0.070140 BFGS: 752 13:29:01 -382.265936 0.070154 BFGS: 753 13:29:01 -382.265936 0.070169 BFGS: 754 13:29:01 -382.265936 0.070186 BFGS: 755 13:29:02 -382.265936 0.070204 BFGS: 756 13:29:02 -382.265936 0.070219 BFGS: 757 13:29:02 -382.265937 0.070223 BFGS: 758 13:29:02 -382.265938 0.070203 BFGS: 759 13:29:02 -382.265943 0.070126 BFGS: 760 13:29:02 -382.265955 0.069930 BFGS: 761 13:29:03 -382.265986 0.069471 BFGS: 762 13:29:03 -382.266067 0.070892 BFGS: 763 13:29:03 -382.266272 0.095055 BFGS: 764 13:29:03 -382.266769 0.129993 BFGS: 765 13:29:04 -382.267794 0.165343 BFGS: 766 13:29:04 -382.269002 0.171707 BFGS: 767 13:29:04 -382.270266 0.151553 BFGS: 768 13:29:04 -382.271486 0.105538 BFGS: 769 13:29:04 -382.272168 0.063900 BFGS: 770 13:29:04 -382.272212 0.055139 BFGS: 771 13:29:04 -382.272233 0.050020 BFGS: 772 13:29:04 -382.272238 0.050190 BFGS: 773 13:29:04 -382.272249 0.052046 BFGS: 774 13:29:04 -382.272255 0.053172 BFGS: 775 13:29:04 -382.272278 0.059763 BFGS: 776 13:29:04 -382.272318 0.068497 BFGS: 777 13:29:04 -382.272405 0.077014 BFGS: 778 13:29:04 -382.272705 0.092818 BFGS: 779 13:29:04 -382.273290 0.103056 BFGS: 780 13:29:05 -382.274898 0.096933 BFGS: 781 13:29:05 -382.275918 0.086400 BFGS: 782 13:29:05 -382.276883 0.070719 BFGS: 783 13:29:05 -382.277748 0.027968 BFGS: 784 13:29:05 -382.277846 0.011626 BFGS: 785 13:29:06 -382.277856 0.004123 BFGS: 786 13:29:06 -382.277857 0.002275 BFGS: 787 13:29:06 -382.277857 0.001012 BFGS: 788 13:29:06 -382.277857 0.000372 BFGS: 789 13:29:07 -382.277857 0.000161 BFGS: 790 13:29:07 -382.277857 0.000042 BFGS: 791 13:29:07 -382.277857 0.000020 BFGS: 792 13:29:07 -382.277857 0.000005 BFGS: 793 13:29:07 -382.277857 0.000002 BFGS: 794 13:29:07 -382.277857 0.000001 BFGS: 795 13:29:07 -382.277857 0.000000 BFGS: 796 13:29:08 -382.277857 0.000000 BFGS: 797 13:29:08 -382.277857 0.000000 Minimization converged after 797 steps. Maximum force component: 1.0535488646353196e-08 eV/Angstrom Maximum stress component: 1.2406179365768658e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[3.17835391e-01 0.00000000e+00 1.12944035e-01] [8.17835391e-01 5.00000000e-01 1.12944035e-01] [1.34244081e-02 4.92832132e-32 7.02000230e-01] [5.13424408e-01 5.00000000e-01 7.02000230e-01] [4.28362017e-01 1.54694530e-31 9.13152798e-01] [9.28362017e-01 5.00000000e-01 9.13152798e-01] [8.12893349e-01 1.36897815e-33 8.37295787e-01] [3.12893349e-01 5.00000000e-01 8.37295787e-01] [6.00719338e-01 2.94330301e-32 4.96364318e-01] [1.00719338e-01 5.00000000e-01 4.96364318e-01] [6.92953858e-01 0.00000000e+00 7.40334956e-01] [1.92953858e-01 5.00000000e-01 7.40334956e-01] [6.13575416e-01 0.00000000e+00 1.29160486e-02] [1.13575416e-01 5.00000000e-01 1.29160486e-02] [8.66937054e-01 0.00000000e+00 3.50857695e-01] [3.66937054e-01 5.00000000e-01 3.50857695e-01] [6.08308911e-03 0.00000000e+00 1.11974981e-01] [5.06083089e-01 5.00000000e-01 1.11974981e-01] [4.80366987e-01 2.94330301e-32 3.98800579e-01] [9.80366987e-01 5.00000000e-01 3.98800579e-01] [2.85825806e-01 0.00000000e+00 5.56357383e-01] [7.85825806e-01 5.00000000e-01 5.56357383e-01] [2.08725746e-01 3.73046545e-32 3.12569859e-01] [7.08725746e-01 5.00000000e-01 3.12569859e-01] [5.64376142e-01 0.00000000e+00 2.54488635e-01] [6.43761416e-02 5.00000000e-01 2.54488635e-01] [8.64381904e-01 0.00000000e+00 6.07298063e-01] [3.64381904e-01 5.00000000e-01 6.07298063e-01] [9.03785699e-01 0.00000000e+00 1.15290918e-01] [4.03785699e-01 5.00000000e-01 1.15290918e-01] [6.30349041e-01 1.50587596e-32 2.53682292e-01] [1.30349041e-01 5.00000000e-01 2.53682292e-01] [9.09694612e-01 0.00000000e+00 7.17543625e-01] [4.09694612e-01 5.00000000e-01 7.17543625e-01] [5.92843132e-01 0.00000000e+00 7.61772034e-01] [9.28431325e-02 5.00000000e-01 7.61772034e-01] [4.23434662e-01 1.19785588e-32 1.83668749e-01] [9.23434662e-01 5.00000000e-01 1.83668749e-01] [9.69976221e-02 0.00000000e+00 2.72450884e-01] [5.96997622e-01 5.00000000e-01 2.72450884e-01] [9.26928056e-01 0.00000000e+00 5.59984405e-01] [4.26928056e-01 5.00000000e-01 5.59984405e-01] [3.90950216e-01 5.88660602e-32 5.39311666e-01] [8.90950216e-01 5.00000000e-01 5.39311666e-01] [3.73806031e-01 2.12191613e-32 6.96725295e-01] [8.73806031e-01 5.00000000e-01 6.96725295e-01] [4.36295694e-01 1.43742705e-32 6.49308625e-01] [9.36295694e-01 5.00000000e-01 6.49308625e-01]] cellpar = Cell([[19.955806140189456, -1.1723317407625562e-16, -0.7791351974103095], [-1.0565988333609456e-17, 2.2509401786781043, -3.368499353722369e-17], [0.6400649735838709, 1.3632882969976501e-17, 7.9478923809982005]]) forces = [[ 2.14097909e-09 -3.67396689e-27 3.99773738e-09] [ 2.14097909e-09 -3.67396689e-27 3.99773738e-09] [ 6.14250377e-09 -3.98714390e-26 -1.97550839e-09] [ 6.14250377e-09 -3.98714390e-26 -1.97550839e-09] [-3.42603335e-09 5.58954939e-27 -6.53000209e-09] [-3.42603335e-09 5.58954939e-27 -6.53000209e-09] [ 3.91053005e-09 -3.73384703e-26 -6.73776114e-09] [ 3.91053005e-09 -3.73384703e-26 -6.73776114e-09] [-5.20314671e-09 3.35230779e-26 1.55837577e-09] [-5.20314671e-09 3.35230779e-26 1.55837577e-09] [ 1.06462762e-09 -8.03306508e-27 -8.56941809e-10] [ 1.06462762e-09 -8.03306508e-27 -8.56941809e-10] [-2.10672238e-09 1.83654536e-26 2.82768144e-09] [-2.10672238e-09 1.83654536e-26 2.82768144e-09] [ 1.35966305e-09 -1.55737072e-26 -3.53055183e-09] [ 1.35966305e-09 -1.55737072e-26 -3.53055183e-09] [ 4.60942982e-09 -2.75962612e-26 -4.17195260e-10] [ 4.60942982e-09 -2.75962612e-26 -4.17195260e-10] [ 2.05410746e-09 -1.47295746e-26 -1.30064496e-09] [ 2.05410746e-09 -1.47295746e-26 -1.30064496e-09] [-1.83301547e-09 1.44601364e-26 1.76388377e-09] [-1.83301547e-09 1.44601364e-26 1.76388377e-09] [ 3.38409058e-09 -1.86269547e-26 4.42408369e-10] [ 3.38409058e-09 -1.86269547e-26 4.42408369e-10] [-3.73582000e-10 7.14286959e-27 2.28282117e-09] [-3.73582000e-10 7.14286959e-27 2.28282117e-09] [ 7.33346010e-09 -4.31052092e-26 -2.97217626e-10] [ 7.33346010e-09 -4.31052092e-26 -2.97217626e-10] [-5.75815833e-09 2.53210274e-26 -3.67432938e-09] [-5.75815833e-09 2.53210274e-26 -3.67432938e-09] [-8.61951419e-09 4.58362197e-26 -1.86391226e-09] [-8.61951419e-09 4.58362197e-26 -1.86391226e-09] [-3.93477247e-09 3.15900925e-26 4.03839659e-09] [-3.93477247e-09 3.15900925e-26 4.03839659e-09] [-2.56951388e-09 1.44707146e-26 -1.85833412e-10] [-2.56951388e-09 1.44707146e-26 -1.85833412e-10] [ 3.63546025e-09 -9.12105528e-27 5.46696730e-09] [ 3.63546025e-09 -9.12105528e-27 5.46696730e-09] [ 3.55794931e-09 -2.45894082e-26 -1.82935405e-09] [ 3.55794931e-09 -2.45894082e-26 -1.82935405e-09] [-1.05354886e-08 5.43935853e-26 -3.02599185e-09] [-1.05354886e-08 5.43935853e-26 -3.02599185e-09] [ 8.51396761e-09 -4.97905696e-26 -2.28848713e-10] [ 8.51396761e-09 -4.97905696e-26 -2.28848713e-10] [ 6.42849251e-09 -2.19359266e-26 7.00501844e-09] [ 6.42849251e-09 -2.19359266e-26 7.00501844e-09] [-9.77531395e-09 6.32929049e-26 3.07081287e-09] [-9.77531395e-09 6.32929049e-26 3.07081287e-09]] stress = [ 1.24061794e-10 -1.52028791e-11 -3.96220939e-11 9.00887233e-27 -4.05956249e-11 7.50185748e-27] energy per atom = -7.96412202166623 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0